# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2151453-b82a-48ef-b686-690db6908096/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na2SbSO4F3 / Cmce (64) / materials id 557006](https://mdr.nims.go.jp/datasets/c6038159-c4c0-4917-8cd7-4021e3e0d710) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.503154825000000, -3.575988400000000, 0.000000000000000 ] # a - [ 7.503154825000000, 3.575988400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.075370870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.033463670000000, 0.466536330000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.382871330000000, 0.382871330000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.966536330000000, 0.533463670000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.617128670000000, 0.617128670000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.882871330000000, 0.882871330000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.466536330000000, 0.033463670000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.533463670000000, 0.966536330000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.117128670000000, 0.117128670000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sb # 9 coordinates: [ 0.892930700000000, 0.107069300000000, 0.667161380000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.607069300000000, 0.392930700000000, 0.167161380000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.107069300000000, 0.892930700000000, 0.332838620000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.392930700000000, 0.607069300000000, 0.832838620000000 ] mass: 121.760000 - symbol: S # 13 coordinates: [ 0.681268020000000, 0.681268020000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.181268020000000, 0.181268020000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.318731980000000, 0.318731980000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.818731980000000, 0.818731980000000, 0.500000000000000 ] mass: 32.065000 - symbol: O # 17 coordinates: [ 0.199367610000000, 0.276569170000000, 0.393732030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.723430830000000, 0.800632390000000, 0.393732030000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.286294200000000, 0.958098960000000, 0.473876880000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.213705800000000, 0.541901040000000, 0.973876880000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.776569170000000, 0.699367610000000, 0.893732030000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.276569170000000, 0.199367610000000, 0.606267970000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.300632390000000, 0.223430830000000, 0.893732030000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.699367610000000, 0.776569170000000, 0.106267970000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.458098960000000, 0.786294200000000, 0.973876880000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.713705800000000, 0.041901040000000, 0.526123120000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.041901040000000, 0.713705800000000, 0.473876880000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.223430830000000, 0.300632390000000, 0.106267970000000 ] mass: 15.999400 - 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[ 0.000000000000000, 7.151976800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.075370870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.216536330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.382871330000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.283463670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.117128670000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.382871330000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.783463670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.716536330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.117128670000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.716536330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.882871330000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.783463670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.617128670000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.882871330000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.283463670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.750000000000000, 0.216536330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.617128670000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Sb # 17 coordinates: [ 0.000000000000000, 0.107069300000000, 0.667161380000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.000000000000000, 0.392930700000000, 0.167161380000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.892930700000000, 0.332838620000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.000000000000000, 0.607069300000000, 0.832838620000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.500000000000000, 0.607069300000000, 0.667161380000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 22 coordinates: [ 0.500000000000000, 0.892930700000000, 0.167161380000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 23 coordinates: [ 0.500000000000000, 0.392930700000000, 0.332838620000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 24 coordinates: [ 0.500000000000000, 0.107069300000000, 0.832838620000000 ] mass: 121.760000 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.181268020000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.181268020000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 26 - 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